Task 38611541
| Name | MCL1_A33_A29_r0_1-QUICO_ATM_OpenFF_MCL1-4-6-RND5063_0 |
| Workunit | 31564264 |
| Created | 15 Apr 2026, 20:42:20 UTC |
| Sent | 15 Apr 2026, 20:42:24 UTC |
| Report deadline | 20 Apr 2026, 20:42:24 UTC |
| Received | 16 Apr 2026, 0:44:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603186 |
| Run time | 2 hours 57 min 48 sec |
| CPU time | 2 hours 44 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,125.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 508.22 MB |
| Peak swap size | 9.57 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:47:21 (4456): wrapper (7.9.26016): starting
23:47:21 (4456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A29_0.pdb
QB_A33_A29_0.xml
QB_A33_A29.inpcrd
QB_A33_A29_input.yaml
QB_A33_A29.pdb
QB_A33_A29.prmtop
QB_A33_A29_sys.xml
run.bat
run.sh
23:47:22 (4456): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:47:22 (4456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:44:21 (4456): C:/Windows/system32/cmd.exe exited; CPU time 9877.031250
02:44:21 (4456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 127494307 bytes.
Dumping objects ->
{3835246} normal block at 0x0000029F860C6170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x0000029F860C5FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x0000029F860C5F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835213} normal block at 0x0000029F860C5ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x0000029F860C5DF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835171} normal block at 0x0000029F87DAAA00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x0000029F860BDE80, 8 bytes long.
Data: < §‡Ÿ > 00 00 A7 87 9F 02 00 00
{3833963} normal block at 0x0000029F860BD340, 8 bytes long.
Data: < Ö †Ÿ > 90 D6 0A 86 9F 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029F860B1200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029F860B1C00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000029F860C4D10, 16 bytes long.
Data: <Èe †Ÿ > C8 65 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029F860C4B80, 16 bytes long.
Data: < e †Ÿ > A0 65 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029F860C0EB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000029F860C4CC0, 16 bytes long.
Data: <xe †Ÿ > 78 65 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029F860C53A0, 16 bytes long.
Data: <Pe †Ÿ > 50 65 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029F860C4B30, 16 bytes long.
Data: <(e †Ÿ > 28 65 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029F860C4770, 16 bytes long.
Data: < e †Ÿ > 00 65 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029F860C5C30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000029F860C52B0, 16 bytes long.
Data: <è( †Ÿ > E8 28 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029F860C0D30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000029F860C48B0, 16 bytes long.
Data: <À( †Ÿ > C0 28 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029F860C4C20, 16 bytes long.
Data: < ( †Ÿ > 98 28 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029F860C4A90, 16 bytes long.
Data: <p( †Ÿ > 70 28 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029F860C49F0, 16 bytes long.
Data: <H( †Ÿ > 48 28 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029F860C4C70, 16 bytes long.
Data: < ( †Ÿ > 20 28 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029F860C5620, 16 bytes long.
Data: <ø' †Ÿ > F8 27 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029F860C0850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000029F860C4FE0, 16 bytes long.
Data: <Ð' †Ÿ > D0 27 0B 86 9F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029F860B27D0, 320 bytes long.
Data: <àO †Ÿ P †Ÿ > E0 4F 0C 86 9F 02 00 00 50 08 0C 86 9F 02 00 00
{277} normal block at 0x0000029F860C46D0, 16 bytes long.
Data: <àd †Ÿ > E0 64 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029F860C4E00, 16 bytes long.
Data: <¸d †Ÿ > B8 64 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029F860C1210, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000029F860C4720, 16 bytes long.
Data: < d †Ÿ > 90 64 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029F860C0910, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000029F860C4860, 16 bytes long.
Data: <Øc †Ÿ > D8 63 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029F860C4E50, 16 bytes long.
Data: <°c †Ÿ > B0 63 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029F860C5580, 16 bytes long.
Data: < c †Ÿ > 88 63 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029F860C51C0, 16 bytes long.
Data: <`c †Ÿ > 60 63 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029F860C4AE0, 16 bytes long.
Data: <8c †Ÿ > 38 63 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029F860C50D0, 16 bytes long.
Data: < c †Ÿ > 10 63 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029F860C5530, 16 bytes long.
Data: < ` †Ÿ > 20 60 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029F860C6020, 40 bytes long.
Data: <0U †Ÿ ªÚ‡Ÿ > 30 55 0C 86 9F 02 00 00 00 AA DA 87 9F 02 00 00
{263} normal block at 0x0000029F860C4D60, 16 bytes long.
Data: <ðb †Ÿ > F0 62 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029F860C4950, 16 bytes long.
Data: <Èb †Ÿ > C8 62 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029F860C1090, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000029F860C5030, 16 bytes long.
Data: < b †Ÿ > A0 62 0C 86 9F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029F860C62A0, 992 bytes long.
Data: <0P †Ÿ †Ÿ > 30 50 0C 86 9F 02 00 00 90 10 0C 86 9F 02 00 00
{95} normal block at 0x0000029F860C1570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000029F860BDCF0, 16 bytes long.
Data: <Ðí †Ÿ > D0 ED 0A 86 9F 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000029F860AEDD0, 40 bytes long.
Data: <ðÜ †Ÿ p †Ÿ > F0 DC 0B 86 9F 02 00 00 70 15 0C 86 9F 02 00 00
{72} normal block at 0x0000029F860BD890, 16 bytes long.
Data: < ê  ÷ > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029F860BCF80, 16 bytes long.
Data: <@é  ÷ > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029F860BD6B0, 16 bytes long.
Data: <øW  ÷ > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029F860BDC50, 16 bytes long.
Data: <ØW  ÷ > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029F860BCFD0, 16 bytes long.
Data: <P  ÷ > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029F860BD160, 16 bytes long.
Data: <0  ÷ > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029F860BD070, 16 bytes long.
Data: <à  ÷ > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029F860BD750, 16 bytes long.
Data: <  ÷ > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029F860BDE30, 16 bytes long.
Data: <p  ÷ > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029F860BDA20, 16 bytes long.
Data: < À  ÷ > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra